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4d1bdb4741
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add python tool to detect and remove (if desired) error docs from headers
also document the tools in the manual.
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2022-04-23 13:52:12 -04:00 |
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78c10bac4a
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clang-format update
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2022-04-23 13:08:11 -04:00 |
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115962db88
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Merge branch 'develop' into remove-error-docs-in-header
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2022-04-23 12:46:54 -04:00 |
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ce5d8a578e
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Merge pull request #3228 from run-towards-the-future/develop
A pull request for an optimized ILP(ilp/graphene/hbn) potential
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2022-04-23 12:42:27 -04:00 |
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67bcfe3b62
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remove unused code and variables, more programming style consistency
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2022-04-23 09:26:35 -04:00 |
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b55b9f5a6a
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removed request for ghost neighbor list
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2022-04-23 20:35:48 +08:00 |
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ef51fb7dea
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Fix bugs, Derives from PairILPGrapheneHBN instead of Pair
Improve the performance of pair style, ilp/graphene/hbn/opt
Updates to the OPT package
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2022-04-23 19:45:50 +08:00 |
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8fe0231b75
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Fix bugs, Derives from PairILPGrapheneHBN instead of Pair
Add a new pair style, ilp/graphene/hbn/opt
Updates to the OPT package
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2022-04-23 19:43:34 +08:00 |
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e1856dc708
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cosmetic
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2022-04-23 07:42:31 -04:00 |
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5da6fae9f6
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silence compiler warnings
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2022-04-23 07:35:18 -04:00 |
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d55e7f9e51
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Merge branch 'develop' into region-lookup-refactor
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2022-04-23 07:14:28 -04:00 |
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b1546a725c
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Merge pull request #3093 from Bibobu/Elastic_stress
Add compute born/matrix command to compute elastic stress
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2022-04-23 07:07:29 -04:00 |
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113fc0a77a
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Merge pull request #3227 from akohlmey/safer-data-file-parsing
Improve data file parsing and reported error messages
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2022-04-23 06:41:17 -04:00 |
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419b0f9494
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add missing curly brace
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2022-04-23 06:02:14 -04:00 |
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31470819c0
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Merge branch 'develop' into Elastic_stress
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2022-04-23 04:36:45 -04:00 |
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7bfa368d8d
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Merge pull request #2667 from ssande7/compute_temp_profile_dof
[BUGFIX] Collection of DoF-related fixes for compute temp/profile
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2022-04-23 04:31:38 -04:00 |
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c17845276a
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Derives from PairILPGrapheneHBN instead of Pair
Improve the performance of pair style, ilp/graphene/hbn/opt
Updates to the OPT packages
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2022-04-23 14:29:03 +08:00 |
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b631411985
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Derives from PairILPGrapheneHBN instead of Pair
Add a new pair style, ilp/graphene/hbn/opt
Updates to the OPT package
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2022-04-23 14:26:13 +08:00 |
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26ca371d93
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Merge branch 'develop' into region-lookup-refactor
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2022-04-22 23:47:49 -04:00 |
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79a7d2abf6
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remove error docs from header files
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2022-04-22 23:31:15 -04:00 |
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e49930df21
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Merge branch 'develop' into safer-data-file-parsing
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2022-04-22 23:13:39 -04:00 |
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471c728ac4
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Merge pull request #3224 from lammps/dynamic-groups
change update of dynamic groups to post_force location in timestep
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2022-04-22 23:11:17 -04:00 |
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8115e8a5a4
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Merge pull request #3226 from lammps/error-url
Add utility to print url with link to error message in online manual
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2022-04-22 23:10:21 -04:00 |
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9f9a5ca76f
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Merge branch 'develop' into region-lookup-refactor
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2022-04-22 22:53:02 -04:00 |
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9be8ef09a2
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Merge pull request #3229 from lammps/fix-adapt-angle
Fix adapt angle
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2022-04-22 22:44:18 -04:00 |
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97bfc0bb77
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avoid (unlikely) overflow
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2022-04-22 22:38:46 -04:00 |
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cf647347c9
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Merge branch 'develop' into safer-data-file-parsing
# Conflicts:
# src/atom.cpp
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2022-04-22 22:25:41 -04:00 |
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8e9cc0eb51
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Merge branch 'develop' into compute_temp_profile_dof
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2022-04-22 22:16:42 -04:00 |
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47564ab6bc
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Merge branch 'develop' into region-lookup-refactor
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2022-04-22 22:11:41 -04:00 |
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aed7bafac0
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Merge pull request #3217 from akohlmey/atomvec-strings
Refactor Atom and AtomVec classes to use std::string and std::vector for setting up per-atom data
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2022-04-22 22:03:26 -04:00 |
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3a5ab301b2
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propagate changes from previous commit to other packages that were missing them
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2022-04-22 21:46:24 -04:00 |
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a90c632ae2
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fix bug when no other post_force fixes are defined
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2022-04-22 17:10:56 -06:00 |
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48d8094d95
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Merge branch 'develop' into snap-inner-mod
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2022-04-22 16:54:21 -06:00 |
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2c71d0eea2
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Ported to KOKKOS, untested
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2022-04-22 16:43:19 -06:00 |
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f7cdfdd884
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remove debug in bitorsion
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2022-04-22 16:03:48 -06:00 |
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e43730bd74
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add chkttor method to bitorsions
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2022-04-22 15:30:16 -06:00 |
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01e7530902
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shorten URL message text
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2022-04-22 17:00:55 -04:00 |
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a88efcbbda
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sign flip in pitorsion
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2022-04-22 13:50:48 -06:00 |
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1d12069daf
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fix typo in index
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2022-04-22 13:18:30 -06:00 |
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fec5538d3c
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fix initialization bugs
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2022-04-22 13:52:15 -04:00 |
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1568974e8e
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whitespace
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2022-04-22 13:39:05 -04:00 |
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da520bf8b7
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integrate better into manual and traditional build system
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2022-04-22 11:38:55 -04:00 |
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77b563a024
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disable unknown pragma warnings for the summit machine when using CUDA
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2022-04-22 11:23:54 -04:00 |
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b4e2e2ec34
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add support for angle cosine
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2022-04-22 09:12:12 -06:00 |
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a6f2f04664
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Removed forgotten neighbor->ago condition in compute_born_matrix. Rewritten compute_pair loop so that newton condition does not affect results.
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2022-04-22 16:59:52 +02:00 |
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23186da560
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Merge branch 'snap-inner-bug-printf' of github.com:megmcca/lammps into less-fmtlib-warnings
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2022-04-22 09:26:29 -04:00 |
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3b1021abd1
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cosmetic changes. improve programming style conformance
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2022-04-22 08:36:20 -04:00 |
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55a7c341af
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improve data file section parsing
- avoid segfaults when dereferencing a null pointer on short files
- allow skipping over empty and comment-only lines.
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2022-04-22 08:35:09 -04:00 |
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6d56629660
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improve error messages
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2022-04-22 08:31:53 -04:00 |
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dc4752ef63
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add convenience function for printing a missing arguments error message
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2022-04-22 08:28:14 -04:00 |
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